7-(trifluoromethyl)-1-benzothiophen-3-one

C9H5F3OS — CID 134392385

IUPAC7-(trifluoromethyl)-1-benzothiophen-3-one
SMILESO=C1CSc2c1cccc2C(F)(F)F
InChIInChI=1S/C9H5F3OS/c10-9(11,12)6-3-1-2-5-7(13)4-14-8(5)6/h1-3H,4H2
InChIKeyCHHKPSUTHYKRLS-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.99
Rot. Bonds

About 7-(trifluoromethyl)-1-benzothiophen-3-one

7-(trifluoromethyl)-1-benzothiophen-3-one (PubChem CID 134392385) has the molecular formula C9H5F3OS and a molecular weight of 218.20 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1-benzothiophen-3-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-1-benzothiophen-3-one
PubChem CID134392385
Molecular FormulaC9H5F3OS
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name7-(trifluoromethyl)-1-benzothiophen-3-one
SMILESO=C1CSc2c1cccc2C(F)(F)F
InChIInChI=1S/C9H5F3OS/c10-9(11,12)6-3-1-2-5-7(13)4-14-8(5)6/h1-3H,4H2
InChIKeyCHHKPSUTHYKRLS-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1-benzothiophen-3-one?
The IUPAC name of 7-(trifluoromethyl)-1-benzothiophen-3-one (CID 134392385) is 7-(trifluoromethyl)-1-benzothiophen-3-one.
What is the SMILES notation for 7-(trifluoromethyl)-1-benzothiophen-3-one?
The canonical SMILES for 7-(trifluoromethyl)-1-benzothiophen-3-one is O=C1CSc2c1cccc2C(F)(F)F.
What is the InChIKey of 7-(trifluoromethyl)-1-benzothiophen-3-one?
The InChIKey is CHHKPSUTHYKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3OS/c10-9(11,12)6-3-1-2-5-7(13)4-14-8(5)6/h1-3H,4H2.
What are the key properties of 7-(trifluoromethyl)-1-benzothiophen-3-one?
7-(trifluoromethyl)-1-benzothiophen-3-one has a molecular weight of 218.20 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1-benzothiophen-3-one is sourced from PubChem (CID 134392385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).